10178
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9729    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    3.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9249    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3971    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3971    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9401    2.3368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6029    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  CHG  8   1  -1   2  -1   5  -1   7  -1  10   1  11   1  12   1  13   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10178

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
409

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjvAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAMAAAACAiBEAQywIIQQACBACRCQwCCBAAhAgAwiAAIdIoIYCLA0dGUIAhggIBIyAcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-N-(2,4,6-trinitrophenyl)nitramide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-(2,4,6-trinitrophenyl)nitramide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-<I>N</I>-(2,4,6-trinitrophenyl)nitramide

>  <PUBCHEM_IUPAC_NAME>
N-methyl-N-(2,4,6-trinitrophenyl)nitramide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-(2,4,6-trinitrophenyl)nitramide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-N-picryl-nitramide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AGUIVNYEYSCPNI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
287.013812

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5N5O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
287.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
187

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.013812

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8

$$$$
